[
  {
    "molid": "mol31048",
    "smiles": "CC(=O)c1cc2c(O)c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)C2",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1[O-])C2",
        "std_free_energy": 9.158745765686035,
        "relative_population": 0.9141873992882756
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2",
        "std_free_energy": 7.0905938148498535,
        "relative_population": 0.9938983200343746
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])Cc1cc(C(C)=O)cc(c1O)C2",
        "std_free_energy": 5.589879512786865,
        "relative_population": 0.6473323113651936
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC(=O)c1cc2c([O-])c(c1)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1O)Cc1cc(C(C)=O)cc(c1[O-])C2",
        "std_free_energy": 6.197885990142822,
        "relative_population": 0.35243045220967484
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.4,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]